Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium

Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium

The implementation and effectiveness of the ability of Nitrogen doped Carbon Nanotube with divacancy (4ND-CNxNT) that is decorated with Sc for Hydrogen adsorption was evaluated with the aide of spin-unrestricted Density Functional Theory formalism. The composite material Sc/4ND-CNxNT has an excellen...

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Main Author: Mananghaya, Michael
Format: text
Published: Animo Repository 2015
Subjects:
Carbon nanotubes
Scandium
Binding energy
Porphyrins
Density functionals
Chemical Engineering
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/2208
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3207/type/native/viewcontent
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-32072021-08-19T06:07:07Z Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium Mananghaya, Michael The implementation and effectiveness of the ability of Nitrogen doped Carbon Nanotube with divacancy (4ND-CNxNT) that is decorated with Sc for Hydrogen adsorption was evaluated with the aide of spin-unrestricted Density Functional Theory formalism. The composite material Sc/4ND-CNxNT has an excellent quality as a media for hydrogen storage characterized by strong binding such that each Sc can hold up to five hydrogen molecules. Detailed structural and electronic properties were reported starting from one up to five hydrogen molecules absorbed. © 2015 Hydrogen Energy Publications, LLC. 2015-01-01T08:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/2208 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3207/type/native/viewcontent Faculty Research Work Animo Repository Carbon nanotubes Scandium Binding energy Porphyrins Density functionals Chemical Engineering
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Carbon nanotubes
Scandium
Binding energy
Porphyrins
Density functionals
Chemical Engineering
spellingShingle Carbon nanotubes
Scandium
Binding energy
Porphyrins
Density functionals
Chemical Engineering
Mananghaya, Michael
Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
description The implementation and effectiveness of the ability of Nitrogen doped Carbon Nanotube with divacancy (4ND-CNxNT) that is decorated with Sc for Hydrogen adsorption was evaluated with the aide of spin-unrestricted Density Functional Theory formalism. The composite material Sc/4ND-CNxNT has an excellent quality as a media for hydrogen storage characterized by strong binding such that each Sc can hold up to five hydrogen molecules. Detailed structural and electronic properties were reported starting from one up to five hydrogen molecules absorbed. © 2015 Hydrogen Energy Publications, LLC.
format text
author Mananghaya, Michael
author_facet Mananghaya, Michael
author_sort Mananghaya, Michael
title Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
title_short Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
title_full Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
title_fullStr Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
title_full_unstemmed Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
title_sort hydrogen adsorption of novel n-doped carbon nanotubes functionalized with scandium
publisher Animo Repository
publishDate 2015
url https://animorepository.dlsu.edu.ph/faculty_research/2208
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3207/type/native/viewcontent
_version_ 1709757413801852928

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